A theoretical investigation on the electronic structures and phosphorescent properties of three heteroleptic iridium(III) complexes with different substituted ancillary groups

Deming Han, Xiaogang Wang, Lihui Zhao, Chunying Pang, Qingshuang Wang, Gang Zhang

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1 Scopus citations

Abstract

Three heteroleptic iridium(III) complexes 1, 2 and 3 bearing two cyclometalating 2′,6′-difluoro-2,3′-bipyridyl (dfpypy) chelates and one pyridyl pyrazolate ligand have been investigated by using the density functional theory/time-dependent density functional theory method to study the influence of the different substituent groups (―CF3 and ―N(CH3)2 moiety on the electronic structures, phosphorescent properties and the organic light-emitting diode performance. The lowest energy absorption wavelength calculated is in good agreement with the experimental value. The lowest energy emissions of complexes 1, 2 and 3 are localised at 454, 534 and 821 nm, respectively. Ionisation potential and electron affinity have been calculated to evaluate the injection abilities of holes and electrons into these complexes. The calculated results show that the different substitute groups affect the charge transfer rate and balance. Finally, we hope that this study can provide a good guide to the future design and synthesis of novel phosphorescent materials for use in the organic light-emitting diodes.

Original languageEnglish (US)
Pages (from-to)2265-2271
Number of pages7
JournalMolecular Physics
Volume114
Issue number15
DOIs
StatePublished - Aug 2 2016

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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